REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2anu_1_C DATA FIRST_RESID 5 DATA SEQUENCE TEWLLCDFHV HTNXSDGHLP LGEVVDLFGK HGVDVVSITD HIVDRRTLEQ DATA SEQUENCE RKRNGEPLGA ITEDKFQDYL KRLWREQKRA WEEYGXILIP GVEITNNTDL DATA SEQUENCE YHIVAVDVKE YVDPSLPVEE IVEKLKEQNA LVIAAHPDRK KXXXXXXSWY DATA SEQUENCE LWANXERFKD TFDAWEIANR DDLFNSVGVK KYRYVANSDF HELWHVYSWK DATA SEQUENCE TLVKSEKNIE AIKEAIRKNT DVAIYLXR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.650 174.700 -0.084 0.000 1.109 5 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 5 T CB 0.000 68.785 68.868 -0.138 0.000 0.612 6 E N 0.717 120.888 120.200 -0.049 0.000 2.285 6 E HA 0.745 5.097 4.350 0.003 0.000 0.254 6 E C -0.962 175.615 176.600 -0.038 0.000 1.011 6 E CA -1.193 55.218 56.400 0.018 0.000 0.873 6 E CB 1.066 30.822 29.700 0.094 0.000 1.229 6 E HN 0.703 nan 8.360 nan 0.000 0.422 7 W N 0.145 121.462 121.300 0.029 0.000 2.331 7 W HA 0.531 5.192 4.660 0.002 0.000 0.306 7 W C -0.222 176.303 176.519 0.010 0.000 1.162 7 W CA -0.675 56.686 57.345 0.027 0.000 1.232 7 W CB 0.648 30.123 29.460 0.027 0.000 1.235 7 W HN 0.412 nan 8.180 nan 0.000 0.479 8 L N 4.824 126.160 121.223 0.188 0.000 2.322 8 L HA 0.467 4.809 4.340 0.003 0.000 0.279 8 L C -0.318 176.610 176.870 0.096 0.000 1.036 8 L CA -1.358 53.549 54.840 0.112 0.000 0.807 8 L CB 0.960 43.069 42.059 0.082 0.000 1.226 8 L HN 0.170 nan 8.230 nan 0.000 0.433 9 L N 2.823 124.057 121.223 0.019 0.000 2.276 9 L HA 0.473 4.815 4.340 0.003 0.000 0.286 9 L C -0.766 176.084 176.870 -0.035 0.000 1.061 9 L CA 0.218 55.036 54.840 -0.036 0.000 0.807 9 L CB 0.826 42.810 42.059 -0.126 0.000 1.177 9 L HN 0.644 nan 8.230 nan 0.000 0.429 10 C N 3.205 122.475 119.300 -0.050 0.000 2.797 10 C HA 0.623 5.084 4.460 0.003 0.000 0.306 10 C C -0.869 173.974 174.990 -0.245 0.000 1.207 10 C CA -0.917 57.944 59.018 -0.262 0.000 1.507 10 C CB 1.831 29.300 27.740 -0.451 0.000 2.028 10 C HN 0.757 nan 8.230 nan 0.000 0.475 11 D N 0.402 120.577 120.400 -0.375 0.000 2.575 11 D HA 0.458 5.100 4.640 0.003 0.000 0.250 11 D C -0.615 175.507 176.300 -0.297 0.000 1.279 11 D CA -0.396 53.509 54.000 -0.159 0.000 0.925 11 D CB 0.775 41.662 40.800 0.144 0.000 1.261 11 D HN 0.420 nan 8.370 nan 0.000 0.567 12 F N 1.563 121.590 119.950 0.128 0.000 2.639 12 F HA 0.220 4.749 4.527 0.003 0.000 0.300 12 F C 0.779 176.639 175.800 0.100 0.000 1.109 12 F CA -0.156 57.892 58.000 0.080 0.000 1.335 12 F CB 0.195 39.245 39.000 0.084 0.000 1.014 12 F HN 0.437 nan 8.300 nan 0.000 0.537 13 H N 0.083 119.210 119.070 0.096 0.000 2.895 13 H HA 0.552 5.110 4.556 0.003 0.000 0.282 13 H C -1.827 173.487 175.328 -0.023 0.000 1.338 13 H CA -0.325 55.746 56.048 0.039 0.000 1.595 13 H CB 0.657 30.518 29.762 0.165 0.000 1.771 13 H HN -0.142 nan 8.280 nan 0.000 0.573 14 V N 4.734 124.614 119.914 -0.057 0.000 2.760 14 V HA 0.303 4.424 4.120 0.003 0.000 0.309 14 V C -0.524 175.386 176.094 -0.307 0.000 1.077 14 V CA -0.779 61.441 62.300 -0.133 0.000 0.910 14 V CB 2.007 33.597 31.823 -0.389 0.000 1.008 14 V HN 0.713 nan 8.190 nan 0.000 0.424 15 H N 1.869 120.935 119.070 -0.008 0.000 2.621 15 H HA 0.742 5.300 4.556 0.003 0.000 0.360 15 H C -0.206 175.153 175.328 0.053 0.000 1.163 15 H CA -0.342 55.666 56.048 -0.067 0.000 1.194 15 H CB 2.624 32.191 29.762 -0.324 0.000 1.649 15 H HN 0.767 nan 8.280 nan 0.000 0.532 16 T N -0.936 113.720 114.554 0.170 0.000 2.910 16 T HA 0.218 4.570 4.350 0.003 0.000 0.287 16 T C 0.463 175.240 174.700 0.128 0.000 1.050 16 T CA -1.129 61.057 62.100 0.143 0.000 1.011 16 T CB 1.575 70.499 68.868 0.094 0.000 1.195 16 T HN 0.693 nan 8.240 nan 0.000 0.540 20 D N 2.245 122.752 120.400 0.179 0.000 2.513 20 D HA 0.337 4.979 4.640 0.003 0.000 0.222 20 D C 0.766 177.192 176.300 0.211 0.000 1.210 20 D CA 0.445 54.534 54.000 0.148 0.000 0.825 20 D CB 0.027 40.884 40.800 0.094 0.000 1.037 20 D HN 0.714 nan 8.370 nan 0.000 0.506 21 G N -0.126 108.783 108.800 0.182 0.000 2.606 21 G HA2 0.098 4.059 3.960 0.003 0.000 0.252 21 G HA3 0.098 4.059 3.960 0.003 0.000 0.252 21 G C 0.233 175.226 174.900 0.154 0.000 1.206 21 G CA -0.377 44.825 45.100 0.171 0.000 0.861 21 G HN 0.279 nan 8.290 nan 0.000 0.561 22 H N -0.549 118.537 119.070 0.026 0.000 2.544 22 H HA 0.299 4.856 4.556 0.003 0.000 0.269 22 H C 0.737 176.083 175.328 0.029 0.000 0.970 22 H CA 0.311 56.358 56.048 -0.002 0.000 1.219 22 H CB 0.064 29.770 29.762 -0.093 0.000 1.421 22 H HN 0.153 nan 8.280 nan 0.000 0.555 23 L N 1.528 122.830 121.223 0.132 0.000 2.346 23 L HA 0.404 4.746 4.340 0.003 0.000 0.274 23 L C -2.275 174.650 176.870 0.091 0.000 1.007 23 L CA -2.568 52.349 54.840 0.128 0.000 0.818 23 L CB 2.012 44.209 42.059 0.231 0.000 1.284 23 L HN -0.006 nan 8.230 nan 0.000 0.424 24 P HA -0.083 nan 4.420 nan 0.000 0.265 24 P C 0.540 177.870 177.300 0.050 0.000 1.187 24 P CA -0.163 62.965 63.100 0.046 0.000 0.766 24 P CB 0.583 32.306 31.700 0.039 0.000 0.820 25 L N 4.881 126.124 121.223 0.033 0.000 1.997 25 L HA -0.199 4.143 4.340 0.003 0.000 0.216 25 L C 2.273 179.145 176.870 0.003 0.000 1.074 25 L CA 2.867 57.713 54.840 0.009 0.000 0.763 25 L CB -1.721 40.336 42.059 -0.003 0.000 0.890 25 L HN 0.542 nan 8.230 nan 0.000 0.434 26 G N -1.354 107.457 108.800 0.019 0.000 2.469 26 G HA2 -0.295 3.667 3.960 0.003 0.000 0.219 26 G HA3 -0.295 3.667 3.960 0.003 0.000 0.219 26 G C 1.515 176.444 174.900 0.049 0.000 1.150 26 G CA 0.753 45.873 45.100 0.034 0.000 0.763 26 G HN 0.450 nan 8.290 nan 0.000 0.561 27 E N 0.236 120.467 120.200 0.053 0.000 2.058 27 E HA -0.108 4.244 4.350 0.003 0.000 0.194 27 E C 2.930 179.563 176.600 0.054 0.000 0.997 27 E CA 0.994 57.434 56.400 0.067 0.000 0.801 27 E CB -0.536 29.216 29.700 0.087 0.000 0.746 27 E HN 0.271 nan 8.360 nan 0.000 0.450 28 V N 0.817 120.748 119.914 0.028 0.000 2.252 28 V HA -0.273 3.849 4.120 0.003 0.000 0.249 28 V C 2.654 178.718 176.094 -0.051 0.000 1.056 28 V CA 1.701 63.965 62.300 -0.060 0.000 1.022 28 V CB -0.689 31.044 31.823 -0.150 0.000 0.641 28 V HN 0.082 nan 8.190 nan 0.000 0.445 29 V N 0.111 119.989 119.914 -0.059 0.000 2.287 29 V HA -0.278 3.843 4.120 0.003 0.000 0.248 29 V C 2.316 178.383 176.094 -0.046 0.000 1.053 29 V CA 2.282 64.554 62.300 -0.047 0.000 1.027 29 V CB -0.748 31.077 31.823 0.003 0.000 0.646 29 V HN 0.566 nan 8.190 nan 0.000 0.447 30 D N -0.295 120.117 120.400 0.020 0.000 2.117 30 D HA -0.155 4.486 4.640 0.003 0.000 0.197 30 D C 1.987 178.212 176.300 -0.124 0.000 0.987 30 D CA 1.171 55.169 54.000 -0.002 0.000 0.829 30 D CB -0.244 40.630 40.800 0.123 0.000 0.961 30 D HN 0.326 nan 8.370 nan 0.000 0.460 31 L N -0.182 121.029 121.223 -0.020 0.000 2.017 31 L HA -0.140 4.202 4.340 0.003 0.000 0.208 31 L C 2.103 178.936 176.870 -0.061 0.000 1.073 31 L CA 1.479 56.318 54.840 -0.001 0.000 0.745 31 L CB -0.571 41.476 42.059 -0.020 0.000 0.894 31 L HN -0.102 nan 8.230 nan 0.000 0.432 32 F N -0.388 119.401 119.950 -0.268 0.000 2.186 32 F HA -0.002 4.527 4.527 0.003 0.000 0.299 32 F C 2.422 178.036 175.800 -0.310 0.000 1.090 32 F CA 1.232 59.072 58.000 -0.267 0.000 1.307 32 F CB -1.405 37.416 39.000 -0.297 0.000 1.019 32 F HN 0.156 nan 8.300 nan 0.000 0.489 33 G N 0.069 108.623 108.800 -0.410 0.000 2.480 33 G HA2 -0.263 3.699 3.960 0.003 0.000 0.216 33 G HA3 -0.263 3.699 3.960 0.003 0.000 0.216 33 G C 1.691 176.162 174.900 -0.715 0.000 1.200 33 G CA 0.784 45.291 45.100 -0.989 0.000 0.782 33 G HN 0.271 nan 8.290 nan 0.000 0.554 34 K N -0.413 119.629 120.400 -0.598 0.000 2.283 34 K HA -0.021 4.300 4.320 0.003 0.000 0.202 34 K C 1.880 178.321 176.600 -0.265 0.000 1.048 34 K CA 0.737 56.873 56.287 -0.252 0.000 0.948 34 K CB -0.090 32.315 32.500 -0.158 0.000 0.742 34 K HN 0.431 nan 8.250 nan 0.000 0.458 35 H N -0.693 118.257 119.070 -0.199 0.000 2.539 35 H HA 0.111 4.669 4.556 0.003 0.000 0.267 35 H C 0.974 176.238 175.328 -0.106 0.000 0.982 35 H CA 0.620 56.577 56.048 -0.153 0.000 1.146 35 H CB 0.509 30.112 29.762 -0.265 0.000 1.382 35 H HN 0.383 nan 8.280 nan 0.000 0.577 36 G N 0.416 109.196 108.800 -0.034 0.000 2.147 36 G HA2 -0.295 3.667 3.960 0.003 0.000 0.244 36 G HA3 -0.295 3.667 3.960 0.003 0.000 0.244 36 G C 0.091 174.988 174.900 -0.005 0.000 1.005 36 G CA 0.284 45.376 45.100 -0.014 0.000 0.713 36 G HN 0.259 nan 8.290 nan 0.000 0.515 37 V N 1.038 120.950 119.914 -0.002 0.000 2.599 37 V HA 0.118 4.239 4.120 0.003 0.000 0.300 37 V C 1.400 177.506 176.094 0.021 0.000 1.034 37 V CA 0.723 63.037 62.300 0.023 0.000 1.115 37 V CB 1.117 33.008 31.823 0.113 0.000 0.934 37 V HN 0.350 nan 8.190 nan 0.000 0.485 38 D N 2.923 123.333 120.400 0.016 0.000 2.213 38 D HA 0.048 4.690 4.640 0.003 0.000 0.205 38 D C 0.212 176.539 176.300 0.046 0.000 0.961 38 D CA 1.049 55.074 54.000 0.043 0.000 0.853 38 D CB 0.711 41.541 40.800 0.050 0.000 0.967 38 D HN 0.380 nan 8.370 nan 0.000 0.496 39 V N 1.163 121.066 119.914 -0.018 0.000 2.623 39 V HA 0.364 4.486 4.120 0.003 0.000 0.304 39 V C -0.568 175.422 176.094 -0.174 0.000 1.054 39 V CA -0.842 61.417 62.300 -0.068 0.000 0.882 39 V CB 2.933 34.699 31.823 -0.095 0.000 1.002 39 V HN -0.206 nan 8.190 nan 0.000 0.424 40 V N 3.669 123.487 119.914 -0.160 0.000 2.789 40 V HA 0.774 4.896 4.120 0.003 0.000 0.311 40 V C -0.430 175.546 176.094 -0.196 0.000 1.073 40 V CA -0.050 62.092 62.300 -0.264 0.000 0.921 40 V CB 2.583 34.182 31.823 -0.373 0.000 1.009 40 V HN 0.923 nan 8.190 nan 0.000 0.426 41 S N 6.662 122.254 115.700 -0.181 0.000 2.478 41 S HA 0.625 5.096 4.470 0.003 0.000 0.312 41 S C -0.713 173.805 174.600 -0.137 0.000 1.094 41 S CA -0.755 57.405 58.200 -0.067 0.000 1.081 41 S CB 0.757 64.024 63.200 0.110 0.000 1.007 41 S HN 0.578 nan 8.310 nan 0.000 0.475 42 I N 5.288 125.776 120.570 -0.138 0.000 2.379 42 I HA 0.214 4.386 4.170 0.003 0.000 0.290 42 I C 1.000 177.090 176.117 -0.044 0.000 1.063 42 I CA 0.007 61.227 61.300 -0.134 0.000 1.351 42 I CB 0.318 38.244 38.000 -0.124 0.000 1.410 42 I HN 0.771 nan 8.210 nan 0.000 0.505 43 T N 1.055 115.533 114.554 -0.127 0.000 3.514 43 T HA 0.307 4.658 4.350 0.003 0.000 0.259 43 T C 0.043 174.583 174.700 -0.267 0.000 1.466 43 T CA -0.861 61.154 62.100 -0.142 0.000 1.562 43 T CB -0.019 68.729 68.868 -0.200 0.000 0.924 43 T HN 0.332 nan 8.240 nan 0.000 0.678 44 D N 2.126 122.489 120.400 -0.062 0.000 2.368 44 D HA 0.078 4.720 4.640 0.003 0.000 0.240 44 D C 0.486 176.750 176.300 -0.061 0.000 1.169 44 D CA 0.064 54.044 54.000 -0.033 0.000 0.906 44 D CB 0.582 41.324 40.800 -0.097 0.000 1.187 44 D HN 0.505 nan 8.370 nan 0.000 0.435 45 H N 0.785 119.919 119.070 0.106 0.000 2.683 45 H HA 0.245 4.802 4.556 0.003 0.000 0.339 45 H C 0.284 175.613 175.328 0.002 0.000 1.081 45 H CA 0.012 56.095 56.048 0.059 0.000 1.432 45 H CB 0.796 30.583 29.762 0.043 0.000 1.462 45 H HN 0.294 nan 8.280 nan 0.000 0.557 46 I N -0.023 120.615 120.570 0.114 0.000 2.493 46 I HA 0.575 4.746 4.170 0.003 0.000 0.298 46 I C -0.755 175.389 176.117 0.045 0.000 0.998 46 I CA -0.952 60.397 61.300 0.081 0.000 1.137 46 I CB 1.919 39.919 38.000 0.000 0.000 1.310 46 I HN 0.095 nan 8.210 nan 0.000 0.445 47 V N 4.401 124.347 119.914 0.054 0.000 2.735 47 V HA 0.273 4.394 4.120 0.003 0.000 0.310 47 V C -0.477 175.627 176.094 0.017 0.000 1.061 47 V CA -0.689 61.623 62.300 0.020 0.000 0.913 47 V CB 1.989 33.817 31.823 0.009 0.000 1.005 47 V HN 0.969 nan 8.190 nan 0.000 0.428 48 D N 3.089 123.481 120.400 -0.015 0.000 2.472 48 D HA -0.049 4.593 4.640 0.003 0.000 0.237 48 D C 1.271 177.573 176.300 0.003 0.000 1.141 48 D CA -0.071 53.920 54.000 -0.015 0.000 0.875 48 D CB 1.223 41.989 40.800 -0.057 0.000 1.192 48 D HN 0.316 nan 8.370 nan 0.000 0.450 49 R N 3.257 123.767 120.500 0.018 0.000 2.133 49 R HA -0.272 4.069 4.340 0.003 0.000 0.245 49 R C 2.401 178.702 176.300 0.001 0.000 1.137 49 R CA 2.376 58.486 56.100 0.017 0.000 0.947 49 R CB -1.239 29.071 30.300 0.018 0.000 0.865 49 R HN 0.793 nan 8.270 nan 0.000 0.437 50 R N -0.987 119.507 120.500 -0.010 0.000 2.081 50 R HA -0.098 4.244 4.340 0.003 0.000 0.235 50 R C 2.545 178.833 176.300 -0.019 0.000 1.131 50 R CA 2.273 58.363 56.100 -0.017 0.000 0.960 50 R CB -0.688 29.596 30.300 -0.027 0.000 0.856 50 R HN 0.542 nan 8.270 nan 0.000 0.436 51 T N 1.304 115.844 114.554 -0.023 0.000 2.746 51 T HA -0.109 4.243 4.350 0.003 0.000 0.267 51 T C 1.793 176.485 174.700 -0.014 0.000 1.039 51 T CA 1.141 63.228 62.100 -0.022 0.000 1.142 51 T CB -0.110 68.743 68.868 -0.026 0.000 0.866 51 T HN 0.164 nan 8.240 nan 0.000 0.444 52 L N 0.980 122.199 121.223 -0.006 0.000 2.046 52 L HA -0.141 4.201 4.340 0.003 0.000 0.208 52 L C 3.068 179.936 176.870 -0.004 0.000 1.077 52 L CA 1.293 56.132 54.840 -0.001 0.000 0.747 52 L CB -0.531 41.534 42.059 0.009 0.000 0.896 52 L HN 0.208 nan 8.230 nan 0.000 0.432 53 E N -0.773 119.424 120.200 -0.004 0.000 2.058 53 E HA -0.326 4.025 4.350 0.003 0.000 0.194 53 E C 1.939 178.535 176.600 -0.007 0.000 0.997 53 E CA 1.371 57.768 56.400 -0.006 0.000 0.801 53 E CB -0.365 29.332 29.700 -0.006 0.000 0.746 53 E HN 0.545 nan 8.360 nan 0.000 0.450 54 Q N -0.305 119.489 119.800 -0.010 0.000 2.096 54 Q HA -0.214 4.128 4.340 0.003 0.000 0.204 54 Q C 2.448 178.442 176.000 -0.010 0.000 0.982 54 Q CA 1.696 57.492 55.803 -0.011 0.000 0.850 54 Q CB -0.056 28.672 28.738 -0.016 0.000 0.901 54 Q HN 0.275 nan 8.270 nan 0.000 0.422 55 R N -0.489 120.005 120.500 -0.009 0.000 2.062 55 R HA -0.108 4.234 4.340 0.003 0.000 0.229 55 R C 2.589 178.886 176.300 -0.005 0.000 1.128 55 R CA 1.374 57.469 56.100 -0.008 0.000 0.960 55 R CB -0.206 30.088 30.300 -0.010 0.000 0.855 55 R HN -0.059 nan 8.270 nan 0.000 0.432 56 K N 0.996 121.394 120.400 -0.005 0.000 2.032 56 K HA -0.192 4.129 4.320 0.003 0.000 0.209 56 K C 2.037 178.635 176.600 -0.003 0.000 1.048 56 K CA 1.916 58.201 56.287 -0.003 0.000 0.927 56 K CB -0.294 32.204 32.500 -0.003 0.000 0.712 56 K HN 0.288 nan 8.250 nan 0.000 0.441 57 R N 0.148 120.645 120.500 -0.004 0.000 2.096 57 R HA -0.026 4.315 4.340 0.003 0.000 0.235 57 R C 1.474 177.772 176.300 -0.004 0.000 1.127 57 R CA 2.023 58.120 56.100 -0.004 0.000 0.968 57 R CB -0.265 30.032 30.300 -0.005 0.000 0.861 57 R HN 0.325 nan 8.270 nan 0.000 0.440 58 N N -0.184 118.513 118.700 -0.004 0.000 2.398 58 N HA 0.050 4.792 4.740 0.003 0.000 0.188 58 N C 0.428 175.937 175.510 -0.001 0.000 1.122 58 N CA 0.988 54.036 53.050 -0.003 0.000 0.866 58 N CB 0.855 39.339 38.487 -0.004 0.000 0.970 58 N HN 0.472 nan 8.380 nan 0.000 0.462 59 G N 1.102 109.902 108.800 -0.001 0.000 2.258 59 G HA2 -0.307 3.655 3.960 0.003 0.000 0.274 59 G HA3 -0.307 3.655 3.960 0.003 0.000 0.274 59 G C -0.139 174.762 174.900 0.001 0.000 1.021 59 G CA 0.291 45.391 45.100 0.000 0.000 0.798 59 G HN 0.424 nan 8.290 nan 0.000 0.507 60 E N 0.795 120.994 120.200 -0.000 0.000 2.318 60 E HA 0.405 4.756 4.350 0.003 0.000 0.265 60 E C -1.907 174.693 176.600 -0.000 0.000 1.069 60 E CA -1.761 54.639 56.400 -0.000 0.000 0.893 60 E CB 0.833 30.531 29.700 -0.003 0.000 1.076 60 E HN 0.201 nan 8.360 nan 0.000 0.414 61 P HA -0.032 nan 4.420 nan 0.000 0.268 61 P C 0.424 177.722 177.300 -0.003 0.000 1.205 61 P CA 0.323 63.424 63.100 0.002 0.000 0.771 61 P CB 0.684 32.388 31.700 0.005 0.000 0.858 62 L N 1.629 122.851 121.223 -0.001 0.000 2.141 62 L HA -0.038 4.303 4.340 0.003 0.000 0.209 62 L C 1.846 178.710 176.870 -0.010 0.000 1.094 62 L CA 1.151 55.989 54.840 -0.004 0.000 0.763 62 L CB -1.280 40.781 42.059 0.004 0.000 0.908 62 L HN 0.706 nan 8.230 nan 0.000 0.437 63 G N 0.661 109.459 108.800 -0.003 0.000 2.379 63 G HA2 -0.158 3.804 3.960 0.003 0.000 0.297 63 G HA3 -0.158 3.804 3.960 0.003 0.000 0.297 63 G C 0.124 175.031 174.900 0.011 0.000 1.004 63 G CA 0.509 45.608 45.100 -0.002 0.000 0.921 63 G HN 0.678 nan 8.290 nan 0.000 0.511 64 A N -1.251 121.586 122.820 0.029 0.000 2.594 64 A HA 0.814 5.136 4.320 0.003 0.000 0.291 64 A C -0.434 177.168 177.584 0.029 0.000 1.105 64 A CA -0.807 51.262 52.037 0.054 0.000 0.694 64 A CB 1.176 20.207 19.000 0.052 0.000 1.291 64 A HN 0.675 nan 8.150 nan 0.000 0.410 65 I N 1.981 122.559 120.570 0.014 0.000 2.342 65 I HA 0.321 4.492 4.170 0.003 0.000 0.291 65 I C 1.125 177.302 176.117 0.099 0.000 1.010 65 I CA -0.001 61.301 61.300 0.003 0.000 1.308 65 I CB 1.742 39.646 38.000 -0.161 0.000 1.400 65 I HN 0.768 nan 8.210 nan 0.000 0.488 66 T N 0.778 115.371 114.554 0.065 0.000 2.868 66 T HA 0.121 4.473 4.350 0.003 0.000 0.292 66 T C 1.003 175.699 174.700 -0.006 0.000 1.028 66 T CA -0.558 61.562 62.100 0.034 0.000 1.059 66 T CB 1.238 70.105 68.868 -0.001 0.000 0.991 66 T HN 0.739 nan 8.240 nan 0.000 0.531 67 E N 0.314 120.377 120.200 -0.229 0.000 2.118 67 E HA -0.234 4.118 4.350 0.003 0.000 0.195 67 E C 1.302 177.762 176.600 -0.233 0.000 0.992 67 E CA 1.447 57.482 56.400 -0.608 0.000 0.804 67 E CB -0.117 29.037 29.700 -0.910 0.000 0.741 67 E HN 0.698 nan 8.360 nan 0.000 0.458 68 D N 0.108 120.432 120.400 -0.126 0.000 2.144 68 D HA -0.120 4.521 4.640 0.003 0.000 0.199 68 D C 1.336 177.641 176.300 0.008 0.000 0.984 68 D CA 0.993 54.963 54.000 -0.051 0.000 0.834 68 D CB 0.114 40.892 40.800 -0.038 0.000 0.955 68 D HN 0.105 nan 8.370 nan 0.000 0.465 69 K N -0.517 119.905 120.400 0.037 0.000 2.374 69 K HA 0.040 4.361 4.320 0.003 0.000 0.196 69 K C 1.481 178.156 176.600 0.125 0.000 1.023 69 K CA -0.331 55.992 56.287 0.061 0.000 1.103 69 K CB 0.135 32.661 32.500 0.044 0.000 0.848 69 K HN 0.136 nan 8.250 nan 0.000 0.528 70 F N 2.679 122.644 119.950 0.025 0.000 2.134 70 F HA -0.223 4.306 4.527 0.003 0.000 0.299 70 F C 2.439 178.307 175.800 0.113 0.000 1.097 70 F CA 1.684 59.758 58.000 0.123 0.000 1.264 70 F CB 0.179 39.283 39.000 0.173 0.000 1.001 70 F HN 0.013 nan 8.300 nan 0.000 0.479 71 Q N 0.379 120.247 119.800 0.113 0.000 2.123 71 Q HA -0.152 4.189 4.340 0.003 0.000 0.199 71 Q C 1.850 177.727 176.000 -0.205 0.000 0.966 71 Q CA 1.788 57.568 55.803 -0.037 0.000 0.845 71 Q CB -0.414 28.375 28.738 0.085 0.000 0.907 71 Q HN 0.326 nan 8.270 nan 0.000 0.439 72 D N -1.108 119.229 120.400 -0.105 0.000 2.117 72 D HA -0.184 4.457 4.640 0.003 0.000 0.197 72 D C 1.564 177.739 176.300 -0.207 0.000 0.987 72 D CA 1.096 55.020 54.000 -0.127 0.000 0.829 72 D CB -0.382 40.394 40.800 -0.040 0.000 0.961 72 D HN 0.328 nan 8.370 nan 0.000 0.460 73 Y N 1.831 121.948 120.300 -0.306 0.000 2.081 73 Y HA -0.235 4.316 4.550 0.003 0.000 0.280 73 Y C 2.225 177.793 175.900 -0.553 0.000 1.163 73 Y CA 1.500 59.378 58.100 -0.371 0.000 1.135 73 Y CB -0.678 37.566 38.460 -0.360 0.000 0.970 73 Y HN -0.080 nan 8.280 nan 0.000 0.498 74 L N 0.150 120.766 121.223 -1.011 0.000 2.042 74 L HA -0.271 4.071 4.340 0.003 0.000 0.210 74 L C 2.638 178.417 176.870 -1.818 0.000 1.076 74 L CA 2.022 56.029 54.840 -1.388 0.000 0.749 74 L CB -0.669 40.688 42.059 -1.171 0.000 0.893 74 L HN 0.190 nan 8.230 nan 0.000 0.432 75 K N -0.059 119.479 120.400 -1.437 0.000 2.074 75 K HA -0.191 4.131 4.320 0.003 0.000 0.209 75 K C 2.285 178.619 176.600 -0.443 0.000 1.048 75 K CA 1.402 57.189 56.287 -0.832 0.000 0.926 75 K CB -0.008 32.295 32.500 -0.328 0.000 0.713 75 K HN 0.200 nan 8.250 nan 0.000 0.444 76 R N 0.199 120.447 120.500 -0.419 0.000 2.096 76 R HA -0.113 4.229 4.340 0.003 0.000 0.235 76 R C 2.263 178.394 176.300 -0.282 0.000 1.127 76 R CA 1.190 57.133 56.100 -0.261 0.000 0.968 76 R CB -0.280 29.902 30.300 -0.197 0.000 0.861 76 R HN 0.252 nan 8.270 nan 0.000 0.440 77 L N -0.985 119.946 121.223 -0.487 0.000 2.131 77 L HA -0.110 4.231 4.340 0.003 0.000 0.206 77 L C 2.299 179.083 176.870 -0.143 0.000 1.087 77 L CA 0.682 55.293 54.840 -0.381 0.000 0.767 77 L CB -0.469 41.247 42.059 -0.572 0.000 0.917 77 L HN 0.247 nan 8.230 nan 0.000 0.441 78 W N 1.082 122.291 121.300 -0.151 0.000 2.335 78 W HA -0.122 4.540 4.660 0.003 0.000 0.311 78 W C 2.713 179.195 176.519 -0.063 0.000 1.213 78 W CA 0.692 57.980 57.345 -0.096 0.000 1.274 78 W CB -1.075 28.334 29.460 -0.086 0.000 1.148 78 W HN 0.153 nan 8.180 nan 0.000 0.498 79 R N 0.063 120.655 120.500 0.154 0.000 2.096 79 R HA -0.139 4.202 4.340 0.003 0.000 0.235 79 R C 1.826 178.160 176.300 0.057 0.000 1.127 79 R CA 1.246 57.398 56.100 0.086 0.000 0.968 79 R CB -0.407 29.920 30.300 0.046 0.000 0.861 79 R HN 0.119 nan 8.270 nan 0.000 0.440 80 E N 0.844 121.059 120.200 0.025 0.000 2.208 80 E HA -0.135 4.217 4.350 0.003 0.000 0.193 80 E C 1.971 178.606 176.600 0.058 0.000 0.988 80 E CA 0.724 57.139 56.400 0.024 0.000 0.828 80 E CB 0.054 29.742 29.700 -0.020 0.000 0.763 80 E HN 0.440 nan 8.360 nan 0.000 0.478 81 Q N 0.699 120.543 119.800 0.073 0.000 2.077 81 Q HA -0.212 4.130 4.340 0.003 0.000 0.206 81 Q C 2.239 178.321 176.000 0.137 0.000 0.989 81 Q CA 1.611 57.475 55.803 0.102 0.000 0.853 81 Q CB -0.189 28.611 28.738 0.103 0.000 0.907 81 Q HN 0.127 nan 8.270 nan 0.000 0.418 82 K N 0.850 121.320 120.400 0.116 0.000 2.009 82 K HA -0.205 4.116 4.320 0.003 0.000 0.210 82 K C 2.181 178.861 176.600 0.134 0.000 1.049 82 K CA 1.350 57.713 56.287 0.127 0.000 0.929 82 K CB -0.080 32.471 32.500 0.085 0.000 0.714 82 K HN 0.000 nan 8.250 nan 0.000 0.440 83 R N -0.089 120.465 120.500 0.090 0.000 2.092 83 R HA -0.083 4.258 4.340 0.003 0.000 0.231 83 R C 2.181 178.525 176.300 0.074 0.000 1.119 83 R CA 1.206 57.340 56.100 0.056 0.000 0.970 83 R CB -0.244 30.081 30.300 0.042 0.000 0.864 83 R HN 0.305 nan 8.270 nan 0.000 0.440 84 A N 0.976 123.879 122.820 0.139 0.000 1.908 84 A HA -0.229 4.092 4.320 0.003 0.000 0.218 84 A C 1.984 179.683 177.584 0.193 0.000 1.181 84 A CA 1.351 53.512 52.037 0.208 0.000 0.627 84 A CB -1.151 17.952 19.000 0.171 0.000 0.818 84 A HN 0.736 nan 8.150 nan 0.000 0.445 85 W N 0.739 122.071 121.300 0.052 0.000 2.407 85 W HA -0.115 4.547 4.660 0.003 0.000 0.305 85 W C 1.829 178.351 176.519 0.005 0.000 1.196 85 W CA 1.748 59.114 57.345 0.034 0.000 1.311 85 W CB -0.217 29.253 29.460 0.017 0.000 1.135 85 W HN 0.533 nan 8.180 nan 0.000 0.514 86 E N 0.259 120.413 120.200 -0.077 0.000 2.051 86 E HA -0.228 4.124 4.350 0.003 0.000 0.192 86 E C 1.971 178.392 176.600 -0.297 0.000 0.991 86 E CA 1.555 57.851 56.400 -0.172 0.000 0.799 86 E CB -0.324 29.356 29.700 -0.033 0.000 0.748 86 E HN 0.420 nan 8.360 nan 0.000 0.449 87 E N -0.642 119.357 120.200 -0.334 0.000 2.158 87 E HA -0.101 4.251 4.350 0.003 0.000 0.191 87 E C 0.917 177.082 176.600 -0.725 0.000 0.982 87 E CA 0.825 56.869 56.400 -0.594 0.000 0.823 87 E CB 0.249 29.447 29.700 -0.837 0.000 0.766 87 E HN 0.326 nan 8.360 nan 0.000 0.468 88 Y N -0.835 119.344 120.300 -0.201 0.000 2.499 88 Y HA 0.291 4.842 4.550 0.003 0.000 0.253 88 Y C 0.941 176.656 175.900 -0.308 0.000 1.105 88 Y CA 0.151 58.137 58.100 -0.189 0.000 1.240 88 Y CB 0.988 39.391 38.460 -0.095 0.000 1.289 88 Y HN 0.010 nan 8.280 nan 0.000 0.534 92 L N 7.205 128.478 121.223 0.084 0.000 2.275 92 L HA 0.647 4.989 4.340 0.003 0.000 0.288 92 L C -0.861 176.023 176.870 0.023 0.000 1.046 92 L CA -0.317 54.534 54.840 0.018 0.000 0.805 92 L CB 0.949 43.013 42.059 0.009 0.000 1.193 92 L HN 0.441 nan 8.230 nan 0.000 0.426 93 I N 6.683 127.258 120.570 0.008 0.000 2.362 93 I HA 0.380 4.552 4.170 0.003 0.000 0.289 93 I C -2.210 173.912 176.117 0.008 0.000 0.994 93 I CA -2.240 59.082 61.300 0.038 0.000 1.158 93 I CB 1.618 39.670 38.000 0.086 0.000 1.315 93 I HN 0.446 nan 8.210 nan 0.000 0.451 94 P HA 0.195 nan 4.420 nan 0.000 0.271 94 P C -0.033 177.270 177.300 0.005 0.000 1.220 94 P CA 0.082 63.142 63.100 -0.067 0.000 0.768 94 P CB 0.982 32.632 31.700 -0.083 0.000 0.848 95 G N 1.040 109.849 108.800 0.016 0.000 3.021 95 G HA2 0.691 4.652 3.960 0.003 0.000 0.290 95 G HA3 0.691 4.652 3.960 0.003 0.000 0.290 95 G C -1.586 173.421 174.900 0.178 0.000 1.291 95 G CA -0.738 44.414 45.100 0.087 0.000 0.834 95 G HN 0.536 nan 8.290 nan 0.000 0.564 96 V N -1.107 118.886 119.914 0.130 0.000 3.177 96 V HA 0.609 4.731 4.120 0.003 0.000 0.287 96 V C -1.800 174.292 176.094 -0.004 0.000 1.465 96 V CA -0.742 61.642 62.300 0.140 0.000 1.020 96 V CB 2.172 34.183 31.823 0.313 0.000 1.152 96 V HN 0.880 nan 8.190 nan 0.000 0.448 97 E N 4.484 124.646 120.200 -0.063 0.000 2.114 97 E HA 0.491 4.842 4.350 0.003 0.000 0.266 97 E C -0.908 175.671 176.600 -0.034 0.000 0.896 97 E CA -0.598 55.740 56.400 -0.102 0.000 0.750 97 E CB 1.178 30.755 29.700 -0.205 0.000 1.121 97 E HN 0.634 nan 8.360 nan 0.000 0.413 98 I N 4.244 124.804 120.570 -0.016 0.000 2.363 98 I HA 0.080 4.252 4.170 0.003 0.000 0.292 98 I C -0.217 175.919 176.117 0.032 0.000 1.075 98 I CA 0.316 61.610 61.300 -0.010 0.000 1.333 98 I CB 0.991 38.986 38.000 -0.008 0.000 1.415 98 I HN 0.393 nan 8.210 nan 0.000 0.502 99 T N 5.035 119.588 114.554 -0.002 0.000 2.912 99 T HA 0.195 4.546 4.350 0.003 0.000 0.326 99 T C -0.094 174.593 174.700 -0.022 0.000 1.080 99 T CA -0.620 61.441 62.100 -0.065 0.000 1.000 99 T CB 0.256 69.082 68.868 -0.070 0.000 1.008 99 T HN 0.384 nan 8.240 nan 0.000 0.473 100 N N 3.006 121.694 118.700 -0.020 0.000 2.609 100 N HA 0.186 4.927 4.740 0.003 0.000 0.234 100 N C 0.114 175.554 175.510 -0.118 0.000 1.001 100 N CA -0.464 52.448 53.050 -0.230 0.000 0.926 100 N CB 0.621 38.630 38.487 -0.798 0.000 1.130 100 N HN 0.261 nan 8.380 nan 0.000 0.510 101 N N 1.271 119.954 118.700 -0.028 0.000 2.398 101 N HA 0.036 4.778 4.740 0.003 0.000 0.188 101 N C 0.834 176.272 175.510 -0.120 0.000 1.122 101 N CA 0.308 53.348 53.050 -0.017 0.000 0.866 101 N CB 0.539 39.054 38.487 0.047 0.000 0.970 101 N HN 0.460 nan 8.380 nan 0.000 0.462 102 T N 0.055 114.520 114.554 -0.148 0.000 2.837 102 T HA 0.016 4.367 4.350 0.003 0.000 0.248 102 T C 0.810 175.406 174.700 -0.173 0.000 1.033 102 T CA 0.831 62.847 62.100 -0.141 0.000 1.150 102 T CB 0.114 68.914 68.868 -0.114 0.000 0.865 102 T HN 0.133 nan 8.240 nan 0.000 0.425 103 D N 0.655 120.917 120.400 -0.230 0.000 2.369 103 D HA 0.258 4.899 4.640 0.003 0.000 0.211 103 D C 0.341 176.542 176.300 -0.167 0.000 1.077 103 D CA 0.045 53.926 54.000 -0.198 0.000 0.842 103 D CB 0.190 40.904 40.800 -0.143 0.000 0.947 103 D HN 0.271 nan 8.370 nan 0.000 0.509 104 L N 0.810 121.881 121.223 -0.254 0.000 3.472 104 L HA -0.264 4.078 4.340 0.003 0.000 0.485 104 L C -1.253 175.758 176.870 0.235 0.000 1.312 104 L CA 0.204 54.912 54.840 -0.220 0.000 0.869 104 L CB -2.242 39.468 42.059 -0.580 0.000 1.687 104 L HN 0.212 nan 8.230 nan 0.000 0.853 105 Y N -2.396 118.080 120.300 0.293 0.000 2.361 105 Y HA 0.696 5.247 4.550 0.002 0.000 0.337 105 Y C 0.255 176.441 175.900 0.476 0.000 0.965 105 Y CA -1.043 57.275 58.100 0.363 0.000 1.091 105 Y CB 0.757 39.382 38.460 0.275 0.000 1.182 105 Y HN 0.081 nan 8.280 nan 0.000 0.450 106 H N 4.893 124.191 119.070 0.380 0.000 2.519 106 H HA 0.594 5.152 4.556 0.003 0.000 0.316 106 H C -0.872 174.536 175.328 0.133 0.000 1.065 106 H CA -0.809 55.385 56.048 0.244 0.000 1.264 106 H CB 1.686 31.588 29.762 0.233 0.000 1.413 106 H HN 0.621 nan 8.280 nan 0.000 0.465 107 I N 4.139 124.836 120.570 0.211 0.000 2.418 107 I HA 0.160 4.331 4.170 0.003 0.000 0.287 107 I C -0.384 175.737 176.117 0.007 0.000 1.008 107 I CA -0.890 60.464 61.300 0.090 0.000 1.104 107 I CB 2.056 40.149 38.000 0.156 0.000 1.264 107 I HN 0.279 nan 8.210 nan 0.000 0.438 108 V N 5.676 125.549 119.914 -0.069 0.000 2.407 108 V HA 0.619 4.741 4.120 0.003 0.000 0.278 108 V C 0.350 176.411 176.094 -0.055 0.000 1.037 108 V CA -0.340 61.889 62.300 -0.119 0.000 0.900 108 V CB 1.397 33.074 31.823 -0.243 0.000 0.983 108 V HN 0.820 nan 8.190 nan 0.000 0.459 109 A N 5.194 127.997 122.820 -0.027 0.000 2.330 109 A HA 0.819 5.140 4.320 0.003 0.000 0.313 109 A C -0.902 176.696 177.584 0.023 0.000 1.124 109 A CA -0.502 51.533 52.037 -0.003 0.000 0.774 109 A CB 1.548 20.555 19.000 0.012 0.000 1.198 109 A HN 0.608 nan 8.150 nan 0.000 0.465 110 V N 2.608 122.530 119.914 0.013 0.000 2.417 110 V HA 0.480 4.601 4.120 0.003 0.000 0.291 110 V C -0.103 176.019 176.094 0.048 0.000 1.024 110 V CA 0.149 62.478 62.300 0.047 0.000 0.861 110 V CB 1.154 33.004 31.823 0.045 0.000 0.985 110 V HN 1.101 nan 8.190 nan 0.000 0.436 111 D N 2.939 123.382 120.400 0.071 0.000 2.760 111 D HA -0.157 4.485 4.640 0.003 0.000 0.244 111 D C -0.572 175.780 176.300 0.086 0.000 1.096 111 D CA 0.862 54.905 54.000 0.071 0.000 0.716 111 D CB -0.561 40.268 40.800 0.048 0.000 1.075 111 D HN 0.379 nan 8.370 nan 0.000 0.434 112 V N 0.744 120.729 119.914 0.118 0.000 2.686 112 V HA 0.525 4.647 4.120 0.003 0.000 0.295 112 V C 1.195 177.420 176.094 0.218 0.000 1.057 112 V CA 0.381 62.781 62.300 0.167 0.000 1.012 112 V CB 1.748 33.710 31.823 0.232 0.000 1.006 112 V HN 0.283 nan 8.190 nan 0.000 0.477 113 K N 2.506 123.051 120.400 0.242 0.000 2.511 113 K HA 0.399 4.721 4.320 0.003 0.000 0.209 113 K C -0.185 176.623 176.600 0.346 0.000 1.301 113 K CA 0.134 56.589 56.287 0.279 0.000 0.967 113 K CB 0.708 33.319 32.500 0.185 0.000 1.109 113 K HN 0.743 nan 8.250 nan 0.000 0.561 114 E N -0.339 120.053 120.200 0.320 0.000 2.343 114 E HA 0.214 4.566 4.350 0.003 0.000 0.270 114 E C -1.530 175.152 176.600 0.136 0.000 0.895 114 E CA -1.151 55.424 56.400 0.291 0.000 0.767 114 E CB 1.800 31.595 29.700 0.159 0.000 1.248 114 E HN -0.018 nan 8.360 nan 0.000 0.440 115 Y N 1.556 121.708 120.300 -0.248 0.000 2.497 115 Y HA 0.241 4.793 4.550 0.003 0.000 0.334 115 Y C -0.846 174.863 175.900 -0.319 0.000 1.199 115 Y CA 0.154 57.811 58.100 -0.740 0.000 1.425 115 Y CB 0.583 38.627 38.460 -0.692 0.000 1.291 115 Y HN 0.170 nan 8.280 nan 0.000 0.562 116 V N 6.100 125.540 119.914 -0.791 0.000 2.577 116 V HA 0.130 4.252 4.120 0.003 0.000 0.303 116 V C -0.860 174.807 176.094 -0.711 0.000 1.042 116 V CA -1.199 60.808 62.300 -0.488 0.000 0.872 116 V CB 1.668 33.322 31.823 -0.282 0.000 0.998 116 V HN 0.746 nan 8.190 nan 0.000 0.423 117 D N 6.769 126.976 120.400 -0.321 0.000 2.349 117 D HA 0.167 4.809 4.640 0.003 0.000 0.266 117 D C -1.504 174.729 176.300 -0.112 0.000 1.293 117 D CA -1.669 52.244 54.000 -0.146 0.000 0.926 117 D CB 1.735 42.564 40.800 0.048 0.000 1.090 117 D HN 0.222 nan 8.370 nan 0.000 0.502 118 P HA -0.095 nan 4.420 nan 0.000 0.221 118 P C 0.838 178.153 177.300 0.026 0.000 1.145 118 P CA 0.763 63.841 63.100 -0.037 0.000 0.795 118 P CB 0.231 31.894 31.700 -0.062 0.000 0.775 119 S N -1.042 114.668 115.700 0.018 0.000 2.515 119 S HA 0.016 4.488 4.470 0.003 0.000 0.231 119 S C 0.907 175.556 174.600 0.081 0.000 0.987 119 S CA 0.310 58.531 58.200 0.034 0.000 0.936 119 S CB -0.703 62.510 63.200 0.022 0.000 0.766 119 S HN 0.135 nan 8.310 nan 0.000 0.528 120 L N 2.133 123.404 121.223 0.080 0.000 2.452 120 L HA 0.238 4.579 4.340 0.003 0.000 0.267 120 L C -2.323 174.617 176.870 0.117 0.000 1.188 120 L CA -2.223 52.659 54.840 0.071 0.000 0.821 120 L CB -0.273 41.802 42.059 0.027 0.000 1.102 120 L HN -0.098 nan 8.230 nan 0.000 0.470 121 P HA -0.064 nan 4.420 nan 0.000 0.265 121 P C 0.985 178.234 177.300 -0.085 0.000 1.187 121 P CA -0.057 63.053 63.100 0.017 0.000 0.766 121 P CB 0.495 32.208 31.700 0.022 0.000 0.820 122 V N 2.807 122.546 119.914 -0.293 0.000 2.236 122 V HA -0.314 3.807 4.120 0.003 0.000 0.255 122 V C 2.300 178.245 176.094 -0.248 0.000 1.068 122 V CA 2.051 64.101 62.300 -0.417 0.000 1.044 122 V CB -0.850 30.653 31.823 -0.534 0.000 0.653 122 V HN 0.639 nan 8.190 nan 0.000 0.448 123 E N -0.462 119.671 120.200 -0.112 0.000 2.110 123 E HA -0.198 4.153 4.350 0.003 0.000 0.193 123 E C 2.271 178.813 176.600 -0.096 0.000 0.988 123 E CA 1.331 57.675 56.400 -0.094 0.000 0.804 123 E CB -0.192 29.507 29.700 -0.001 0.000 0.745 123 E HN 0.738 nan 8.360 nan 0.000 0.458 124 E N 0.142 120.304 120.200 -0.064 0.000 2.107 124 E HA -0.073 4.279 4.350 0.003 0.000 0.191 124 E C 2.294 178.854 176.600 -0.067 0.000 0.982 124 E CA 0.369 56.738 56.400 -0.051 0.000 0.809 124 E CB -0.040 29.646 29.700 -0.023 0.000 0.756 124 E HN 0.231 nan 8.360 nan 0.000 0.459 125 I N 0.824 121.348 120.570 -0.077 0.000 2.127 125 I HA -0.291 3.880 4.170 0.003 0.000 0.241 125 I C 2.354 178.403 176.117 -0.113 0.000 1.075 125 I CA 1.045 62.296 61.300 -0.082 0.000 1.334 125 I CB -0.234 37.731 38.000 -0.058 0.000 1.040 125 I HN -0.001 nan 8.210 nan 0.000 0.405 126 V N 0.534 120.344 119.914 -0.172 0.000 2.490 126 V HA -0.263 3.859 4.120 0.003 0.000 0.250 126 V C 2.451 178.453 176.094 -0.153 0.000 1.061 126 V CA 2.004 64.175 62.300 -0.216 0.000 1.064 126 V CB -0.591 31.001 31.823 -0.385 0.000 0.670 126 V HN 0.427 nan 8.190 nan 0.000 0.461 127 E N 0.782 120.909 120.200 -0.122 0.000 2.072 127 E HA -0.157 4.194 4.350 0.003 0.000 0.191 127 E C 2.344 178.905 176.600 -0.064 0.000 0.985 127 E CA 1.503 57.852 56.400 -0.086 0.000 0.801 127 E CB -0.198 29.462 29.700 -0.068 0.000 0.750 127 E HN 0.367 nan 8.360 nan 0.000 0.452 128 K N -0.087 120.277 120.400 -0.060 0.000 2.063 128 K HA -0.068 4.254 4.320 0.003 0.000 0.208 128 K C 2.299 178.875 176.600 -0.041 0.000 1.048 128 K CA 1.402 57.662 56.287 -0.044 0.000 0.928 128 K CB -0.850 31.622 32.500 -0.046 0.000 0.713 128 K HN 0.314 nan 8.250 nan 0.000 0.442 129 L N 0.212 121.401 121.223 -0.056 0.000 2.093 129 L HA -0.077 4.264 4.340 0.003 0.000 0.208 129 L C 2.492 179.338 176.870 -0.041 0.000 1.085 129 L CA 1.431 56.245 54.840 -0.044 0.000 0.755 129 L CB -0.338 41.688 42.059 -0.056 0.000 0.904 129 L HN 0.210 nan 8.230 nan 0.000 0.435 130 K N -0.012 120.353 120.400 -0.058 0.000 2.288 130 K HA -0.114 4.208 4.320 0.003 0.000 0.201 130 K C 1.815 178.393 176.600 -0.037 0.000 1.048 130 K CA 0.730 56.985 56.287 -0.054 0.000 0.956 130 K CB 0.091 32.549 32.500 -0.071 0.000 0.746 130 K HN 0.323 nan 8.250 nan 0.000 0.461 131 E N 0.583 120.764 120.200 -0.030 0.000 2.274 131 E HA -0.134 4.217 4.350 0.003 0.000 0.194 131 E C 1.266 177.862 176.600 -0.006 0.000 0.996 131 E CA 0.691 57.081 56.400 -0.018 0.000 0.840 131 E CB 0.229 29.920 29.700 -0.016 0.000 0.772 131 E HN 0.321 nan 8.360 nan 0.000 0.491 132 Q N 0.476 120.275 119.800 -0.001 0.000 2.360 132 Q HA 0.020 4.361 4.340 0.003 0.000 0.202 132 Q C -0.064 175.942 176.000 0.009 0.000 0.915 132 Q CA -0.169 55.644 55.803 0.016 0.000 0.943 132 Q CB 0.133 28.893 28.738 0.037 0.000 1.064 132 Q HN 0.105 nan 8.270 nan 0.000 0.511 133 N N 0.565 119.261 118.700 -0.007 0.000 2.714 133 N HA -0.197 4.544 4.740 0.003 0.000 0.253 133 N C -1.540 173.966 175.510 -0.007 0.000 1.024 133 N CA 0.766 53.808 53.050 -0.013 0.000 0.726 133 N CB -0.921 37.558 38.487 -0.013 0.000 0.908 133 N HN 0.380 nan 8.380 nan 0.000 0.542 134 A N 0.527 123.341 122.820 -0.010 0.000 2.325 134 A HA 0.692 5.013 4.320 0.003 0.000 0.333 134 A C 0.017 177.581 177.584 -0.034 0.000 1.155 134 A CA -0.726 51.307 52.037 -0.007 0.000 0.814 134 A CB 0.989 19.995 19.000 0.009 0.000 1.206 134 A HN 0.483 nan 8.150 nan 0.000 0.482 135 L N 2.458 123.654 121.223 -0.044 0.000 2.349 135 L HA 0.543 4.885 4.340 0.003 0.000 0.275 135 L C -0.664 176.163 176.870 -0.071 0.000 1.115 135 L CA 0.316 55.108 54.840 -0.080 0.000 0.820 135 L CB 1.271 43.250 42.059 -0.134 0.000 1.135 135 L HN 0.387 nan 8.230 nan 0.000 0.445 136 V N 6.937 126.813 119.914 -0.064 0.000 2.376 136 V HA 0.454 4.576 4.120 0.003 0.000 0.287 136 V C -0.085 176.029 176.094 0.034 0.000 1.015 136 V CA -0.422 61.867 62.300 -0.019 0.000 0.834 136 V CB 1.171 32.963 31.823 -0.051 0.000 1.001 136 V HN 0.587 nan 8.190 nan 0.000 0.428 137 I N 3.519 124.082 120.570 -0.013 0.000 2.433 137 I HA 0.663 4.834 4.170 0.003 0.000 0.292 137 I C 0.639 176.549 176.117 -0.346 0.000 1.001 137 I CA -0.712 60.512 61.300 -0.128 0.000 1.119 137 I CB 1.999 39.942 38.000 -0.094 0.000 1.289 137 I HN 0.657 nan 8.210 nan 0.000 0.438 138 A N 5.517 127.783 122.820 -0.923 0.000 2.410 138 A HA 0.638 4.960 4.320 0.003 0.000 0.292 138 A C 0.413 177.818 177.584 -0.298 0.000 1.232 138 A CA -0.322 50.956 52.037 -1.266 0.000 0.893 138 A CB -0.133 17.270 19.000 -2.662 0.000 1.131 138 A HN 0.795 nan 8.150 nan 0.000 0.530 139 A N 3.215 126.000 122.820 -0.058 0.000 2.401 139 A HA 0.460 4.782 4.320 0.003 0.000 0.259 139 A C 0.259 178.096 177.584 0.422 0.000 1.103 139 A CA -0.288 51.881 52.037 0.220 0.000 0.789 139 A CB -0.028 19.070 19.000 0.165 0.000 1.035 139 A HN 0.913 nan 8.150 nan 0.000 0.491 140 H N 3.991 123.216 119.070 0.259 0.000 2.489 140 H HA 0.343 4.901 4.556 0.003 0.000 0.322 140 H C -2.396 172.627 175.328 -0.508 0.000 1.091 140 H CA -1.773 54.067 56.048 -0.346 0.000 1.291 140 H CB 1.478 30.725 29.762 -0.858 0.000 1.436 140 H HN 0.430 nan 8.280 nan 0.000 0.480 141 P HA -0.059 nan 4.420 nan 0.000 0.265 141 P C -0.162 176.932 177.300 -0.345 0.000 1.193 141 P CA -0.021 62.549 63.100 -0.884 0.000 0.765 141 P CB 0.879 31.645 31.700 -1.556 0.000 0.823 142 D N 2.211 122.549 120.400 -0.104 0.000 2.368 142 D HA -0.012 4.629 4.640 0.003 0.000 0.240 142 D C 1.452 177.781 176.300 0.049 0.000 1.169 142 D CA -0.300 53.743 54.000 0.072 0.000 0.906 142 D CB 0.702 41.527 40.800 0.040 0.000 1.187 142 D HN 0.310 nan 8.370 nan 0.000 0.435 143 R N 2.463 123.045 120.500 0.137 0.000 2.073 143 R HA -0.190 4.151 4.340 0.003 0.000 0.234 143 R C 2.347 178.682 176.300 0.058 0.000 1.134 143 R CA 2.202 58.367 56.100 0.109 0.000 0.952 143 R CB -1.474 28.902 30.300 0.127 0.000 0.850 143 R HN 0.690 nan 8.270 nan 0.000 0.433 144 K N 0.324 120.752 120.400 0.048 0.000 2.059 144 K HA -0.162 4.160 4.320 0.003 0.000 0.212 144 K C 1.190 177.814 176.600 0.039 0.000 1.050 144 K CA 1.598 57.909 56.287 0.041 0.000 0.927 144 K CB -0.254 32.267 32.500 0.036 0.000 0.714 144 K HN 0.260 nan 8.250 nan 0.000 0.447 153 W N 5.260 126.628 121.300 0.114 0.000 2.351 153 W HA 0.438 5.100 4.660 0.003 0.000 0.311 153 W C 1.203 177.912 176.519 0.318 0.000 1.168 153 W CA -0.574 56.883 57.345 0.187 0.000 1.200 153 W CB 0.289 29.831 29.460 0.137 0.000 1.221 153 W HN 0.839 nan 8.180 nan 0.000 0.519 154 Y N 2.361 122.891 120.300 0.384 0.000 2.097 154 Y HA -0.292 4.259 4.550 0.001 0.000 0.282 154 Y C 1.856 178.006 175.900 0.417 0.000 1.152 154 Y CA 2.101 60.415 58.100 0.357 0.000 1.136 154 Y CB -0.413 38.282 38.460 0.393 0.000 0.975 154 Y HN 0.376 nan 8.280 nan 0.000 0.498 155 L N -1.787 119.635 121.223 0.332 0.000 1.989 155 L HA -0.283 4.059 4.340 0.003 0.000 0.211 155 L C 2.292 179.264 176.870 0.170 0.000 1.071 155 L CA 1.972 56.872 54.840 0.100 0.000 0.749 155 L CB -1.015 40.860 42.059 -0.307 0.000 0.890 155 L HN 0.331 nan 8.230 nan 0.000 0.431 156 W N -0.423 121.079 121.300 0.336 0.000 2.467 156 W HA 0.001 4.662 4.660 0.001 0.000 0.275 156 W C 2.563 179.167 176.519 0.142 0.000 1.239 156 W CA 0.675 58.161 57.345 0.235 0.000 1.266 156 W CB -0.281 29.237 29.460 0.097 0.000 1.112 156 W HN 0.072 nan 8.180 nan 0.000 0.576 157 A N -0.364 122.648 122.820 0.321 0.000 2.119 157 A HA 0.017 4.339 4.320 0.003 0.000 0.216 157 A C 0.950 178.582 177.584 0.080 0.000 1.152 157 A CA 0.805 52.953 52.037 0.186 0.000 0.708 157 A CB -0.358 18.755 19.000 0.188 0.000 0.805 157 A HN 0.150 nan 8.150 nan 0.000 0.460 161 R N -0.553 119.844 120.500 -0.173 0.000 2.119 161 R HA -0.052 4.290 4.340 0.003 0.000 0.246 161 R C 0.878 176.977 176.300 -0.334 0.000 1.146 161 R CA 2.333 58.203 56.100 -0.383 0.000 0.962 161 R CB -0.373 29.493 30.300 -0.724 0.000 0.863 161 R HN 0.404 nan 8.270 nan 0.000 0.442 162 F N 0.484 120.526 119.950 0.154 0.000 2.668 162 F HA 0.273 4.803 4.527 0.005 0.000 0.297 162 F C 1.577 177.583 175.800 0.344 0.000 1.124 162 F CA -0.336 57.818 58.000 0.256 0.000 1.353 162 F CB 0.111 39.382 39.000 0.452 0.000 0.992 162 F HN -0.038 nan 8.300 nan 0.000 0.524 163 K N 0.575 121.140 120.400 0.275 0.000 2.074 163 K HA -0.168 4.154 4.320 0.003 0.000 0.209 163 K C 0.541 177.138 176.600 -0.004 0.000 1.048 163 K CA 1.842 58.141 56.287 0.020 0.000 0.926 163 K CB 0.034 32.506 32.500 -0.046 0.000 0.713 163 K HN 0.145 nan 8.250 nan 0.000 0.444 164 D N -0.591 119.831 120.400 0.036 0.000 2.424 164 D HA 0.040 4.682 4.640 0.003 0.000 0.220 164 D C 0.613 176.907 176.300 -0.010 0.000 1.150 164 D CA 0.190 54.190 54.000 0.001 0.000 0.831 164 D CB 1.062 41.849 40.800 -0.022 0.000 0.981 164 D HN 0.175 nan 8.370 nan 0.000 0.500 165 T N -0.115 114.450 114.554 0.018 0.000 2.953 165 T HA 0.092 4.443 4.350 0.003 0.000 0.247 165 T C 0.583 175.020 174.700 -0.439 0.000 1.029 165 T CA 0.405 62.376 62.100 -0.215 0.000 1.144 165 T CB 0.276 69.014 68.868 -0.217 0.000 0.870 165 T HN -0.022 nan 8.240 nan 0.000 0.446 166 F N 1.783 121.669 119.950 -0.106 0.000 2.397 166 F HA 0.359 4.888 4.527 0.002 0.000 0.331 166 F C 1.203 176.928 175.800 -0.124 0.000 1.090 166 F CA -1.198 56.662 58.000 -0.234 0.000 1.065 166 F CB 0.865 39.513 39.000 -0.588 0.000 1.184 166 F HN -0.078 nan 8.300 nan 0.000 0.499 167 D N 1.117 121.547 120.400 0.049 0.000 2.183 167 D HA 0.153 4.795 4.640 0.003 0.000 0.203 167 D C 0.373 176.704 176.300 0.051 0.000 0.969 167 D CA 0.984 54.991 54.000 0.012 0.000 0.842 167 D CB 0.252 41.025 40.800 -0.046 0.000 0.957 167 D HN 0.442 nan 8.370 nan 0.000 0.484 168 A N -0.624 122.229 122.820 0.056 0.000 2.608 168 A HA 0.507 4.829 4.320 0.003 0.000 0.292 168 A C -2.000 175.603 177.584 0.032 0.000 1.066 168 A CA -0.823 51.296 52.037 0.137 0.000 0.676 168 A CB 0.726 19.766 19.000 0.065 0.000 1.277 168 A HN 0.020 nan 8.150 nan 0.000 0.413 169 W N 0.300 121.674 121.300 0.123 0.000 2.689 169 W HA 0.616 5.278 4.660 0.002 0.000 0.340 169 W C 0.268 176.977 176.519 0.316 0.000 1.060 169 W CA -0.345 57.080 57.345 0.133 0.000 1.218 169 W CB 1.347 30.895 29.460 0.148 0.000 1.410 169 W HN 0.734 nan 8.180 nan 0.000 0.528 170 E N 2.311 122.903 120.200 0.653 0.000 2.029 170 E HA 0.062 4.413 4.350 0.003 0.000 0.276 170 E C 0.969 177.951 176.600 0.637 0.000 1.163 170 E CA -0.039 56.716 56.400 0.593 0.000 0.909 170 E CB 0.339 30.376 29.700 0.562 0.000 1.046 170 E HN 0.534 nan 8.360 nan 0.000 0.406 171 I N 3.100 123.937 120.570 0.445 0.000 2.928 171 I HA 0.021 4.193 4.170 0.003 0.000 0.266 171 I C 0.159 176.239 176.117 -0.062 0.000 1.234 171 I CA 0.503 61.936 61.300 0.222 0.000 1.483 171 I CB 0.286 38.320 38.000 0.056 0.000 1.097 171 I HN 0.430 nan 8.210 nan 0.000 0.455 172 A N 0.530 123.342 122.820 -0.013 0.000 2.589 172 A HA 0.602 4.924 4.320 0.003 0.000 0.296 172 A C -1.298 176.329 177.584 0.072 0.000 1.062 172 A CA -0.644 51.203 52.037 -0.316 0.000 0.686 172 A CB 1.172 19.806 19.000 -0.611 0.000 1.282 172 A HN 0.153 nan 8.150 nan 0.000 0.404 173 N N 1.035 119.759 118.700 0.039 0.000 2.431 173 N HA 0.358 5.100 4.740 0.003 0.000 0.275 173 N C 0.425 176.031 175.510 0.161 0.000 1.091 173 N CA -0.418 52.768 53.050 0.228 0.000 0.922 173 N CB 1.383 40.145 38.487 0.457 0.000 1.666 173 N HN 0.783 nan 8.380 nan 0.000 0.484 174 R N 0.958 121.540 120.500 0.137 0.000 3.707 174 R HA -0.222 4.119 4.340 0.003 0.000 0.504 174 R C -0.161 176.235 176.300 0.161 0.000 0.241 174 R CA 2.158 58.304 56.100 0.077 0.000 1.576 174 R CB -1.691 28.601 30.300 -0.013 0.000 0.924 174 R HN 0.720 nan 8.270 nan 0.000 0.597 175 D N 2.011 122.483 120.400 0.120 0.000 2.501 175 D HA 0.201 4.843 4.640 0.003 0.000 0.226 175 D C -0.582 175.836 176.300 0.197 0.000 1.198 175 D CA 0.003 54.075 54.000 0.121 0.000 0.830 175 D CB 0.324 41.145 40.800 0.035 0.000 1.014 175 D HN 0.219 nan 8.370 nan 0.000 0.496 176 D N 0.392 120.855 120.400 0.104 0.000 2.481 176 D HA 0.403 5.044 4.640 0.003 0.000 0.244 176 D C -0.327 175.561 176.300 -0.686 0.000 1.057 176 D CA -0.391 53.485 54.000 -0.206 0.000 0.848 176 D CB 2.654 43.302 40.800 -0.254 0.000 1.388 176 D HN 0.168 nan 8.370 nan 0.000 0.475 177 L N 1.181 121.975 121.223 -0.714 0.000 2.322 177 L HA 0.461 4.803 4.340 0.003 0.000 0.279 177 L C -0.752 175.578 176.870 -0.900 0.000 1.036 177 L CA -0.847 53.454 54.840 -0.898 0.000 0.807 177 L CB 0.814 42.512 42.059 -0.601 0.000 1.226 177 L HN 0.210 nan 8.230 nan 0.000 0.433 178 F N 1.186 120.922 119.950 -0.358 0.000 2.366 178 F HA 0.303 4.832 4.527 0.003 0.000 0.366 178 F C 1.004 176.657 175.800 -0.245 0.000 1.096 178 F CA -1.003 56.769 58.000 -0.381 0.000 1.060 178 F CB 0.714 39.291 39.000 -0.706 0.000 1.282 178 F HN 0.394 nan 8.300 nan 0.000 0.450 179 N N 1.250 119.922 118.700 -0.047 0.000 2.289 179 N HA -0.190 4.552 4.740 0.003 0.000 0.184 179 N C 1.990 177.474 175.510 -0.044 0.000 1.016 179 N CA 1.574 54.581 53.050 -0.071 0.000 0.872 179 N CB 0.214 38.661 38.487 -0.067 0.000 0.973 179 N HN 0.525 nan 8.380 nan 0.000 0.433 180 S N -1.104 114.594 115.700 -0.004 0.000 2.383 180 S HA -0.128 4.344 4.470 0.003 0.000 0.229 180 S C 2.039 176.583 174.600 -0.093 0.000 1.030 180 S CA 1.384 59.569 58.200 -0.025 0.000 1.002 180 S CB -0.818 62.410 63.200 0.048 0.000 0.829 180 S HN 0.083 nan 8.310 nan 0.000 0.467 181 V N 2.189 122.106 119.914 0.005 0.000 2.358 181 V HA -0.012 4.110 4.120 0.003 0.000 0.246 181 V C 2.888 178.949 176.094 -0.055 0.000 1.047 181 V CA 1.815 64.095 62.300 -0.032 0.000 1.035 181 V CB -1.621 30.334 31.823 0.221 0.000 0.658 181 V HN 0.655 nan 8.190 nan 0.000 0.452 182 G N -0.442 108.319 108.800 -0.065 0.000 2.396 182 G HA2 -0.137 3.824 3.960 0.003 0.000 0.214 182 G HA3 -0.137 3.824 3.960 0.003 0.000 0.214 182 G C 1.658 176.522 174.900 -0.060 0.000 1.166 182 G CA 0.964 46.013 45.100 -0.084 0.000 0.793 182 G HN 0.345 nan 8.290 nan 0.000 0.533 183 V N 0.842 120.709 119.914 -0.078 0.000 2.392 183 V HA -0.161 3.961 4.120 0.003 0.000 0.249 183 V C 2.657 178.709 176.094 -0.070 0.000 1.059 183 V CA 2.064 64.323 62.300 -0.067 0.000 1.051 183 V CB -0.327 31.454 31.823 -0.070 0.000 0.658 183 V HN 0.357 nan 8.190 nan 0.000 0.455 184 K N -0.462 119.856 120.400 -0.137 0.000 2.432 184 K HA 0.003 4.325 4.320 0.003 0.000 0.196 184 K C 0.558 177.194 176.600 0.059 0.000 1.038 184 K CA 0.113 56.309 56.287 -0.150 0.000 0.986 184 K CB 0.088 32.239 32.500 -0.583 0.000 0.782 184 K HN 0.214 nan 8.250 nan 0.000 0.485 185 K N -0.193 120.252 120.400 0.075 0.000 3.192 185 K HA -0.176 4.146 4.320 0.003 0.000 0.278 185 K C -0.745 176.034 176.600 0.299 0.000 1.164 185 K CA 0.699 57.082 56.287 0.160 0.000 0.816 185 K CB -2.084 30.491 32.500 0.124 0.000 1.256 185 K HN 0.141 nan 8.250 nan 0.000 0.497 186 Y N 1.271 121.596 120.300 0.043 0.000 2.330 186 Y HA 0.151 4.702 4.550 0.002 0.000 0.341 186 Y C 1.584 177.614 175.900 0.217 0.000 1.278 186 Y CA -0.663 57.469 58.100 0.054 0.000 1.453 186 Y CB 0.463 38.828 38.460 -0.157 0.000 1.342 186 Y HN -0.045 nan 8.280 nan 0.000 0.590 187 R N 1.670 122.365 120.500 0.323 0.000 2.623 187 R HA 0.179 4.520 4.340 0.003 0.000 0.271 187 R C -1.300 175.238 176.300 0.396 0.000 1.043 187 R CA 0.129 56.379 56.100 0.250 0.000 1.083 187 R CB 0.082 30.469 30.300 0.146 0.000 0.974 187 R HN 0.620 nan 8.270 nan 0.000 0.436 188 Y N -1.234 119.207 120.300 0.235 0.000 2.553 188 Y HA 0.683 5.234 4.550 0.002 0.000 0.347 188 Y C -0.833 175.192 175.900 0.209 0.000 1.019 188 Y CA -1.422 56.828 58.100 0.249 0.000 1.032 188 Y CB 1.148 39.729 38.460 0.202 0.000 1.284 188 Y HN 0.301 nan 8.280 nan 0.000 0.466 189 V N -1.068 119.086 119.914 0.399 0.000 3.130 189 V HA 1.050 5.172 4.120 0.003 0.000 0.310 189 V C -0.945 175.392 176.094 0.405 0.000 1.158 189 V CA -0.987 61.535 62.300 0.370 0.000 1.029 189 V CB 1.408 33.400 31.823 0.280 0.000 1.057 189 V HN 1.549 nan 8.190 nan 0.000 0.436 190 A N 1.975 125.038 122.820 0.405 0.000 2.359 190 A HA 0.914 5.236 4.320 0.003 0.000 0.303 190 A C -0.746 177.078 177.584 0.400 0.000 1.066 190 A CA -0.694 51.556 52.037 0.355 0.000 0.730 190 A CB 1.069 20.253 19.000 0.307 0.000 1.211 190 A HN 0.920 nan 8.150 nan 0.000 0.439 191 N N 0.115 119.046 118.700 0.384 0.000 2.629 191 N HA 0.375 5.116 4.740 0.003 0.000 0.279 191 N C 0.959 176.651 175.510 0.304 0.000 1.344 191 N CA 0.102 53.371 53.050 0.365 0.000 0.789 191 N CB 1.870 40.616 38.487 0.431 0.000 1.508 191 N HN 0.608 nan 8.380 nan 0.000 0.516 192 S N -0.813 115.050 115.700 0.272 0.000 2.425 192 S HA -0.079 4.392 4.470 0.003 0.000 0.225 192 S C 0.423 175.089 174.600 0.110 0.000 1.024 192 S CA 0.992 59.332 58.200 0.234 0.000 0.951 192 S CB -0.123 63.294 63.200 0.362 0.000 0.796 192 S HN 0.707 nan 8.310 nan 0.000 0.498 193 D N 0.336 120.714 120.400 -0.037 0.000 2.697 193 D HA -0.217 4.425 4.640 0.003 0.000 0.238 193 D C -0.598 175.805 176.300 0.171 0.000 1.152 193 D CA 0.229 54.032 54.000 -0.328 0.000 0.666 193 D CB -2.214 38.386 40.800 -0.334 0.000 1.037 193 D HN 0.497 nan 8.370 nan 0.000 0.423 194 F N 0.731 120.753 119.950 0.121 0.000 2.543 194 F HA 0.296 4.825 4.527 0.003 0.000 0.375 194 F C 1.189 177.097 175.800 0.181 0.000 1.075 194 F CA 0.517 58.671 58.000 0.256 0.000 1.225 194 F CB 0.576 39.723 39.000 0.244 0.000 1.099 194 F HN 0.175 nan 8.300 nan 0.000 0.561 195 H N 1.622 120.619 119.070 -0.122 0.000 3.067 195 H HA 0.298 4.855 4.556 0.003 0.000 0.241 195 H C -0.327 174.583 175.328 -0.697 0.000 0.961 195 H CA -0.013 55.912 56.048 -0.205 0.000 1.123 195 H CB 0.289 30.024 29.762 -0.045 0.000 1.448 195 H HN 0.407 nan 8.280 nan 0.000 0.457 196 E N 0.750 120.178 120.200 -1.286 0.000 2.244 196 E HA 0.113 4.465 4.350 0.003 0.000 0.266 196 E C 0.860 176.386 176.600 -1.791 0.000 0.914 196 E CA -0.488 54.904 56.400 -1.679 0.000 0.794 196 E CB 2.787 31.003 29.700 -2.473 0.000 1.210 196 E HN 0.087 nan 8.360 nan 0.000 0.414 197 L N 1.384 121.945 121.223 -1.102 0.000 2.051 197 L HA -0.185 4.157 4.340 0.003 0.000 0.214 197 L C 1.813 178.544 176.870 -0.232 0.000 1.076 197 L CA 1.941 56.580 54.840 -0.335 0.000 0.758 197 L CB -0.142 41.893 42.059 -0.039 0.000 0.890 197 L HN 0.667 nan 8.230 nan 0.000 0.433 198 W N -2.000 119.187 121.300 -0.188 0.000 2.937 198 W HA -0.017 4.645 4.660 0.002 0.000 0.245 198 W C 1.726 178.272 176.519 0.045 0.000 1.306 198 W CA 0.129 57.456 57.345 -0.030 0.000 1.470 198 W CB -1.326 28.134 29.460 0.000 0.000 1.132 198 W HN 0.163 nan 8.180 nan 0.000 0.675 199 H N -0.063 118.833 119.070 -0.290 0.000 2.555 199 H HA -0.013 4.545 4.556 0.003 0.000 0.269 199 H C 2.187 177.581 175.328 0.111 0.000 0.988 199 H CA 0.415 56.396 56.048 -0.111 0.000 1.178 199 H CB 0.375 29.930 29.762 -0.344 0.000 1.373 199 H HN 0.173 nan 8.280 nan 0.000 0.588 200 V N 0.630 120.610 119.914 0.110 0.000 2.490 200 V HA -0.231 3.890 4.120 0.003 0.000 0.250 200 V C 0.052 175.841 176.094 -0.508 0.000 1.061 200 V CA 1.278 63.320 62.300 -0.431 0.000 1.064 200 V CB -0.364 30.864 31.823 -0.992 0.000 0.670 200 V HN 0.277 nan 8.190 nan 0.000 0.461 201 Y N 1.884 122.132 120.300 -0.087 0.000 2.556 201 Y HA 0.527 5.078 4.550 0.003 0.000 0.352 201 Y C 0.566 176.445 175.900 -0.034 0.000 1.006 201 Y CA 0.178 58.232 58.100 -0.078 0.000 1.277 201 Y CB 0.247 38.678 38.460 -0.049 0.000 1.136 201 Y HN 0.342 nan 8.280 nan 0.000 0.523 202 S N 0.782 116.516 115.700 0.058 0.000 2.672 202 S HA 0.508 4.980 4.470 0.003 0.000 0.271 202 S C -1.297 173.279 174.600 -0.041 0.000 1.171 202 S CA -1.433 56.781 58.200 0.024 0.000 0.817 202 S CB 0.610 63.892 63.200 0.136 0.000 1.150 202 S HN 0.462 nan 8.310 nan 0.000 0.478 203 W N 1.982 123.327 121.300 0.075 0.000 2.223 203 W HA 0.473 5.136 4.660 0.004 0.000 0.334 203 W C 0.839 177.457 176.519 0.165 0.000 1.334 203 W CA 0.114 57.515 57.345 0.094 0.000 1.246 203 W CB 0.576 30.064 29.460 0.046 0.000 1.184 203 W HN 0.479 nan 8.180 nan 0.000 0.563 204 K N 1.460 122.164 120.400 0.506 0.000 2.466 204 K HA 0.515 4.837 4.320 0.003 0.000 0.260 204 K C -0.904 175.954 176.600 0.430 0.000 1.011 204 K CA -1.050 55.475 56.287 0.398 0.000 0.871 204 K CB 1.564 34.253 32.500 0.314 0.000 1.404 204 K HN 0.146 nan 8.250 nan 0.000 0.450 205 T N 1.561 116.323 114.554 0.346 0.000 2.795 205 T HA 0.382 4.734 4.350 0.003 0.000 0.282 205 T C -0.490 174.389 174.700 0.298 0.000 0.980 205 T CA -0.567 61.758 62.100 0.375 0.000 1.012 205 T CB 0.659 69.805 68.868 0.464 0.000 0.936 205 T HN 0.267 nan 8.240 nan 0.000 0.457 206 L N 4.674 126.099 121.223 0.336 0.000 2.287 206 L HA 0.772 5.113 4.340 0.003 0.000 0.287 206 L C -0.770 176.391 176.870 0.485 0.000 1.022 206 L CA -0.522 54.515 54.840 0.328 0.000 0.814 206 L CB 1.270 43.486 42.059 0.261 0.000 1.217 206 L HN 0.488 nan 8.230 nan 0.000 0.420 207 V N 5.608 125.757 119.914 0.392 0.000 2.709 207 V HA 0.451 4.573 4.120 0.003 0.000 0.308 207 V C -0.631 175.396 176.094 -0.112 0.000 1.062 207 V CA -0.826 61.595 62.300 0.203 0.000 0.901 207 V CB 2.002 33.918 31.823 0.155 0.000 1.003 207 V HN 0.806 nan 8.190 nan 0.000 0.425 208 K N 3.999 123.988 120.400 -0.685 0.000 2.310 208 K HA 0.610 4.932 4.320 0.003 0.000 0.290 208 K C -0.591 175.751 176.600 -0.431 0.000 1.077 208 K CA 0.202 55.901 56.287 -0.980 0.000 0.922 208 K CB 0.712 32.217 32.500 -1.659 0.000 1.057 208 K HN 0.790 nan 8.250 nan 0.000 0.479 209 S N 3.262 118.805 115.700 -0.263 0.000 2.552 209 S HA 0.180 4.651 4.470 0.003 0.000 0.272 209 S C -1.682 172.868 174.600 -0.083 0.000 1.150 209 S CA -0.940 57.179 58.200 -0.136 0.000 0.849 209 S CB 0.938 64.099 63.200 -0.066 0.000 1.113 209 S HN 0.614 nan 8.310 nan 0.000 0.458 210 E N 1.965 122.129 120.200 -0.061 0.000 2.442 210 E HA 0.116 4.468 4.350 0.003 0.000 0.262 210 E C -0.276 176.316 176.600 -0.013 0.000 1.004 210 E CA 0.261 56.641 56.400 -0.033 0.000 0.928 210 E CB 0.264 29.943 29.700 -0.035 0.000 0.937 210 E HN 0.401 nan 8.360 nan 0.000 0.446 211 K N 3.105 123.508 120.400 0.005 0.000 2.278 211 K HA 0.076 4.398 4.320 0.003 0.000 0.237 211 K C -1.022 175.569 176.600 -0.015 0.000 1.229 211 K CA -0.103 56.200 56.287 0.027 0.000 1.155 211 K CB -0.664 31.885 32.500 0.082 0.000 1.590 211 K HN 0.549 nan 8.250 nan 0.000 0.290 212 N N -0.242 118.446 118.700 -0.020 0.000 2.591 212 N HA 0.162 4.903 4.740 0.003 0.000 0.263 212 N C 0.259 175.760 175.510 -0.015 0.000 1.308 212 N CA -0.819 52.204 53.050 -0.045 0.000 0.837 212 N CB 0.624 39.068 38.487 -0.071 0.000 1.548 212 N HN -0.011 nan 8.380 nan 0.000 0.493 213 I N 0.006 120.565 120.570 -0.018 0.000 2.315 213 I HA -0.136 4.036 4.170 0.003 0.000 0.248 213 I C 1.628 177.748 176.117 0.004 0.000 1.117 213 I CA 0.935 62.242 61.300 0.012 0.000 1.404 213 I CB -0.141 37.864 38.000 0.009 0.000 1.071 213 I HN 0.610 nan 8.210 nan 0.000 0.419 214 E N 1.012 121.201 120.200 -0.017 0.000 2.072 214 E HA -0.164 4.188 4.350 0.003 0.000 0.191 214 E C 2.369 178.955 176.600 -0.022 0.000 0.985 214 E CA 1.420 57.806 56.400 -0.022 0.000 0.801 214 E CB -0.355 29.326 29.700 -0.031 0.000 0.750 214 E HN 0.479 nan 8.360 nan 0.000 0.452 215 A N 1.324 124.130 122.820 -0.023 0.000 1.877 215 A HA -0.164 4.158 4.320 0.003 0.000 0.216 215 A C 2.376 179.950 177.584 -0.017 0.000 1.186 215 A CA 1.283 53.304 52.037 -0.026 0.000 0.620 215 A CB -0.741 18.241 19.000 -0.030 0.000 0.822 215 A HN 0.171 nan 8.150 nan 0.000 0.443 216 I N -0.339 120.238 120.570 0.011 0.000 2.127 216 I HA -0.321 3.850 4.170 0.003 0.000 0.241 216 I C 2.516 178.644 176.117 0.017 0.000 1.075 216 I CA 1.881 63.210 61.300 0.050 0.000 1.334 216 I CB -0.338 37.736 38.000 0.124 0.000 1.040 216 I HN 0.294 nan 8.210 nan 0.000 0.405 217 K N 0.353 120.751 120.400 -0.003 0.000 2.063 217 K HA -0.271 4.051 4.320 0.003 0.000 0.208 217 K C 2.105 178.668 176.600 -0.061 0.000 1.048 217 K CA 1.734 57.989 56.287 -0.054 0.000 0.928 217 K CB -0.302 32.172 32.500 -0.044 0.000 0.713 217 K HN 0.360 nan 8.250 nan 0.000 0.442 218 E N 0.579 120.752 120.200 -0.045 0.000 2.085 218 E HA -0.227 4.125 4.350 0.003 0.000 0.194 218 E C 1.974 178.542 176.600 -0.054 0.000 0.994 218 E CA 1.167 57.538 56.400 -0.048 0.000 0.801 218 E CB -0.035 29.640 29.700 -0.042 0.000 0.743 218 E HN 0.347 nan 8.360 nan 0.000 0.453 219 A N 1.080 123.869 122.820 -0.052 0.000 1.902 219 A HA -0.164 4.158 4.320 0.003 0.000 0.217 219 A C 2.068 179.613 177.584 -0.065 0.000 1.181 219 A CA 1.163 53.164 52.037 -0.061 0.000 0.623 219 A CB -0.402 18.561 19.000 -0.061 0.000 0.818 219 A HN 0.261 nan 8.150 nan 0.000 0.443 220 I N -0.466 120.060 120.570 -0.074 0.000 2.202 220 I HA -0.169 4.003 4.170 0.003 0.000 0.242 220 I C 2.500 178.557 176.117 -0.101 0.000 1.091 220 I CA 1.428 62.663 61.300 -0.109 0.000 1.368 220 I CB -1.360 36.515 38.000 -0.209 0.000 1.058 220 I HN 0.388 nan 8.210 nan 0.000 0.410 221 R N 1.112 121.559 120.500 -0.088 0.000 2.094 221 R HA -0.209 4.132 4.340 0.003 0.000 0.239 221 R C 2.348 178.617 176.300 -0.052 0.000 1.137 221 R CA 1.798 57.859 56.100 -0.065 0.000 0.943 221 R CB -0.054 30.210 30.300 -0.060 0.000 0.850 221 R HN 0.304 nan 8.270 nan 0.000 0.433 222 K N -0.316 120.052 120.400 -0.052 0.000 2.057 222 K HA -0.126 4.196 4.320 0.003 0.000 0.207 222 K C 1.034 177.607 176.600 -0.046 0.000 1.049 222 K CA 1.244 57.506 56.287 -0.042 0.000 0.931 222 K CB -0.093 32.382 32.500 -0.041 0.000 0.714 222 K HN 0.325 nan 8.250 nan 0.000 0.440 223 N N 0.026 118.682 118.700 -0.073 0.000 2.828 223 N HA -0.190 4.551 4.740 0.003 0.000 0.248 223 N C 0.559 176.021 175.510 -0.079 0.000 1.044 223 N CA 1.161 54.138 53.050 -0.122 0.000 0.851 223 N CB -0.819 37.579 38.487 -0.148 0.000 1.136 223 N HN 0.457 nan 8.380 nan 0.000 0.572 224 T N -4.079 110.460 114.554 -0.025 0.000 3.067 224 T HA 0.057 4.408 4.350 0.003 0.000 0.257 224 T C 0.418 175.159 174.700 0.068 0.000 1.105 224 T CA 0.641 62.758 62.100 0.029 0.000 1.104 224 T CB 0.254 69.136 68.868 0.025 0.000 0.925 224 T HN 0.075 nan 8.240 nan 0.000 0.498 225 D N 1.689 122.104 120.400 0.025 0.000 2.943 225 D HA 0.408 5.050 4.640 0.003 0.000 0.347 225 D C -1.005 175.363 176.300 0.114 0.000 1.305 225 D CA -0.139 53.887 54.000 0.044 0.000 0.870 225 D CB 1.393 42.039 40.800 -0.257 0.000 1.081 225 D HN 0.240 nan 8.370 nan 0.000 0.492 226 V N 0.547 120.592 119.914 0.218 0.000 2.531 226 V HA 0.812 4.934 4.120 0.003 0.000 0.301 226 V C 0.027 176.362 176.094 0.402 0.000 1.034 226 V CA -0.795 61.642 62.300 0.228 0.000 0.865 226 V CB 1.815 33.585 31.823 -0.089 0.000 0.995 226 V HN 0.318 nan 8.190 nan 0.000 0.424 227 A N 5.234 128.349 122.820 0.492 0.000 2.435 227 A HA 1.013 5.334 4.320 0.003 0.000 0.296 227 A C -0.742 177.112 177.584 0.451 0.000 1.147 227 A CA -0.766 51.541 52.037 0.449 0.000 0.775 227 A CB 1.839 20.989 19.000 0.250 0.000 1.340 227 A HN 1.079 nan 8.150 nan 0.000 0.427 228 I N -2.273 118.527 120.570 0.384 0.000 2.646 228 I HA 0.841 5.013 4.170 0.003 0.000 0.299 228 I C -1.296 175.163 176.117 0.570 0.000 1.036 228 I CA -0.826 60.724 61.300 0.417 0.000 1.074 228 I CB 2.044 40.156 38.000 0.186 0.000 1.258 228 I HN 0.727 nan 8.210 nan 0.000 0.430 229 Y N 5.383 126.012 120.300 0.548 0.000 2.401 229 Y HA 0.629 5.181 4.550 0.003 0.000 0.330 229 Y C -1.699 174.304 175.900 0.171 0.000 1.071 229 Y CA -0.821 57.486 58.100 0.345 0.000 1.049 229 Y CB 1.769 40.349 38.460 0.200 0.000 1.239 229 Y HN 0.794 nan 8.280 nan 0.000 0.437 232 R N 0.000 120.466 120.500 -0.056 0.000 2.786 232 R HA 0.000 4.342 4.340 0.003 0.000 0.208 232 R CA 0.000 55.998 56.100 -0.170 0.000 0.921 232 R CB 0.000 30.165 30.300 -0.225 0.000 0.687 232 R HN 0.000 nan 8.270 nan 0.000 0.535